2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

C17H20ClN5O5 — CID 176659739

IUPAC2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILESNc1nc2c(c(=O)[nH]1)N(Cc1ccc(Cl)cc1)CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H20ClN5O5/c18-9-3-1-8(2-4-9)5-22-7-23(14-11(22)15(27)21-17(19)20-14)16-13(26)12(25)10(6-24)28-16/h1-4,10,12-13,16,24-26H,5-7H2,(H3,19,20,21,27)/t10-,12-,13-,16-/m1/s1
InChIKeyYKAAIUUUYVEPFJ-XNIJJKJLSA-N
MW409.83 g/mol
LogP-0.77
Rot. Bonds4

About 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (PubChem CID 176659739) has the molecular formula C17H20ClN5O5 and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
PubChem CID176659739
Molecular FormulaC17H20ClN5O5
Molecular Weight409.83 g/mol
Exact Mass409.12
IUPAC Name2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILESNc1nc2c(c(=O)[nH]1)N(Cc1ccc(Cl)cc1)CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H20ClN5O5/c18-9-3-1-8(2-4-9)5-22-7-23(14-11(22)15(27)21-17(19)20-14)16-13(26)12(25)10(6-24)28-16/h1-4,10,12-13,16,24-26H,5-7H2,(H3,19,20,21,27)/t10-,12-,13-,16-/m1/s1
InChIKeyYKAAIUUUYVEPFJ-XNIJJKJLSA-N
XLogP-0.77
TPSA148.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one with MolForge

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
[[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)
CID 176659730
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176659735
[(2R,3S,4R,5R)-5-[7-[(4-chlorophenyl)methyl]-2-(methylamino)-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135546231
2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 136653225
2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 137193180
[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate
CID 173315402
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one
CID 136510754
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135764626
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 155898499

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The IUPAC name of 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (CID 176659739) is 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is Nc1nc2c(c(=O)[nH]1)N(Cc1ccc(Cl)cc1)CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The InChIKey is YKAAIUUUYVEPFJ-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H20ClN5O5/c18-9-3-1-8(2-4-9)5-22-7-23(14-11(22)15(27)21-17(19)20-14)16-13(26)12(25)10(6-24)28-16/h1-4,10,12-13,16,24-26H,5-7H2,(H3,19,20,21,27)/t10-,12-,13-,16-/m1/s1.
What are the key properties of 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one has a molecular weight of 409.83 g/mol, XLogP of -0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is sourced from PubChem (CID 176659739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).